4-(2-chlorophenoxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 520682
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: c1(cn(nc1)CC)CN1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O/c1-2-21-13-14(11-19-21)12-20-9-7-15(8-10-20)22-17-6-4-3-5-16(17)18/h3-6,11,13,15H,2,7-10,12H2,1H3
• InChIKey: XKJABPXVFIEYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 4-(2-chlorophenoxy)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
• Synonyms: 4-(2-chlorophenoxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80009395
• LogD (pH = 7.4): 2.4975443
• Log P: 2.9555664
• Molar Refractivity: 101.0417 cm^3
• Polarizability: 34.735645 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.06
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5